N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide

C31H47N2O4+ — CID 10032051

IUPACN-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)NC(=O)c2ccc[n+](CCC)c2)cc1OC
InChIInChI=1S/C31H46N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-37-28-20-19-26(24-29(28)36-3)30(34)32-31(35)27-18-17-22-33(25-27)21-5-2/h17-20,22,24-25H,4-16,21,23H2,1-3H3/p+1
InChIKeyIRQDYMZHLCXEOT-UHFFFAOYSA-O
MW511.73 g/mol
LogP7.04
Rot. Bonds19

About N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide

N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide (PubChem CID 10032051) has the molecular formula C31H47N2O4+ and a molecular weight of 511.73 g/mol. Its IUPAC name is N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide
PubChem CID10032051
Molecular FormulaC31H47N2O4+
Molecular Weight511.73 g/mol
Exact Mass511.35
IUPAC NameN-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)NC(=O)c2ccc[n+](CCC)c2)cc1OC
InChIInChI=1S/C31H46N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-37-28-20-19-26(24-29(28)36-3)30(34)32-31(35)27-18-17-22-33(25-27)21-5-2/h17-20,22,24-25H,4-16,21,23H2,1-3H3/p+1
InChIKeyIRQDYMZHLCXEOT-UHFFFAOYSA-O
XLogP7.04
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[(1-propylpyridin-1-ium-3-yl)methyl]-4-tetradecoxybenzamide
CID 19015376
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
N-(3-methoxy-4-tetradecoxybenzoyl)pyridine-4-carboxamide
CID 10027642
3-methoxy-N-[(1-propylpyridin-1-ium-2-yl)methyl]-4-tetradecoxybenzamide iodide
CID 19015396
N-[(4-dodecoxy-3-methoxyphenyl)methyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015279
2-(4-dodecoxy-3-methoxyphenoxy)-N-[2-(1-propylpyridin-1-ium-3-yl)ethyl]acetamide
CID 19014579
4-decoxy-N-[(1-ethylpyridin-1-ium-2-yl)methyl]-3-methoxybenzamide
CID 19015601
N-[1-(4-hexadecoxy-3-methoxyphenyl)propyl]-1-propylpyridin-1-ium-4-carboxamide iodide
CID 19015248
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19015833
3-methoxy-N-[2-[(3-methoxy-4-octoxybenzoyl)amino]cyclopentyl]-4-octoxybenzamide
CID 54538637

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide?
The IUPAC name of N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide (CID 10032051) is N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide?
The canonical SMILES for N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide is CCCCCCCCCCCCCCOc1ccc(C(=O)NC(=O)c2ccc[n+](CCC)c2)cc1OC.
What is the InChIKey of N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide?
The InChIKey is IRQDYMZHLCXEOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H46N2O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-23-37-28-20-19-26(24-29(28)36-3)30(34)32-31(35)27-18-17-22-33(25-27)21-5-2/h17-20,22,24-25H,4-16,21,23H2,1-3H3/p+1.
What are the key properties of N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide?
N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide has a molecular weight of 511.73 g/mol, XLogP of 7.04, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-tetradecoxybenzoyl)-1-propylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 10032051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).